Methyl 5-(6-aminopurin-9-yl)-1,12,13-trihydroxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
| Internal ID | a5040449-c4ba-42ce-8053-c0ebfec89713 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | methyl 5-(6-aminopurin-9-yl)-1,12,13-trihydroxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate |
| SMILES (Canonical) | COC1C2C(CC3C(O2)(C(C(C(O3)C(=O)OC)O)O)O)OC1N4C=NC5=C(N=CN=C54)N |
| SMILES (Isomeric) | COC1C2C(CC3C(O2)(C(C(C(O3)C(=O)OC)O)O)O)OC1N4C=NC5=C(N=CN=C54)N |
| InChI | InChI=1S/C18H23N5O9/c1-28-12-10-6(30-16(12)23-5-22-8-14(19)20-4-21-15(8)23)3-7-18(27,32-10)13(25)9(24)11(31-7)17(26)29-2/h4-7,9-13,16,24-25,27H,3H2,1-2H3,(H2,19,20,21) |
| InChI Key | GZBSICLBZYSADI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H23N5O9 |
| Molecular Weight | 453.40 g/mol |
| Exact Mass | 453.14957733 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.54 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 5-(6-aminopurin-9-yl)-1,12,13-trihydroxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d6ce92a0-8003-11ee-b2f7-c9b63333d143.jpg "2D Structure of Methyl 5-(6-aminopurin-9-yl)-1,12,13-trihydroxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6196 | 61.96% |
| Caco-2 | - | 0.8153 | 81.53% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4076 | 40.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9295 | 92.95% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5978 | 59.78% |
| P-glycoprotein inhibitior | - | 0.6387 | 63.87% |
| P-glycoprotein substrate | + | 0.5989 | 59.89% |
| CYP3A4 substrate | + | 0.6488 | 64.88% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.8071 | 80.71% |
| CYP2C9 inhibition | - | 0.8753 | 87.53% |
| CYP2C19 inhibition | - | 0.8150 | 81.50% |
| CYP2D6 inhibition | - | 0.9181 | 91.81% |
| CYP1A2 inhibition | - | 0.8688 | 86.88% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8487 | 84.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4971 | 49.71% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9699 | 96.99% |
| Skin irritation | - | 0.7919 | 79.19% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5429 | 54.29% |
| Micronuclear | + | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5288 | 52.88% |
| skin sensitisation | - | 0.8747 | 87.47% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7821 | 78.21% |
| Acute Oral Toxicity (c) | III | 0.5762 | 57.62% |
| Estrogen receptor binding | + | 0.8246 | 82.46% |
| Androgen receptor binding | + | 0.5491 | 54.91% |
| Thyroid receptor binding | + | 0.6839 | 68.39% |
| Glucocorticoid receptor binding | + | 0.6298 | 62.98% |
| Aromatase binding | + | 0.7474 | 74.74% |
| PPAR gamma | - | 0.4861 | 48.61% |
| Honey bee toxicity | - | 0.8038 | 80.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6249 | 62.49% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.22% | 96.09% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 94.95% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.04% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.53% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.34% | 85.14% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.64% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 89.06% | 95.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.58% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.99% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.03% | 90.17% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.23% | 80.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.91% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.00% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.76% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.00% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.65% | 94.73% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.65% | 91.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.64% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.39% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.80% | 82.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14806084 |
| LOTUS | LTS0227614 |
| wikiData | Q104167617 |